Title: Materials Data on Na2Nb2C8S4N3ClO19 by Materials Project

Abstract

Na2Nb2C8NS4O19ClN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2Nb2C8NS4O19Cl framework. In the Na2Nb2C8NS4O19Cl framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Nb–S bond distances ranging from 2.57–2.62 Å. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Nb–S bond distances ranging from 2.57–2.61 Å. There are a spread of Nb–O bond distances ranging from 2.05–2.18 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometrymore » to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.35 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.33 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.21 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+, one S2-, and two O2- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) S–O bond lengths. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+, one S2-, and three O2- atoms. There are a spread of S–O bond distances ranging from 3.05–3.29 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+, one C4+, one S2-, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one C4+, and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Nb5+, one C4+, and one S2- atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, one C4+, and one S2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one C4+, and one Cl1- atom. The O–Cl bond length is 2.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one N1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one C4+, and one Cl1- atom. The O–Cl bond length is 2.94 Å. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb5+, and one C4+ atom. Cl1- is bonded in a 5-coordinate geometry to five O2- atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1223113

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na2Nb2C8S4N3ClO19; C-Cl-N-Na-Nb-O-S

OSTI Identifier:

1738039

DOI:

https://doi.org/10.17188/1738039